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- ChemComp-7Y5: Selatogrel -

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Basic information

EntryDatabase: PDB chemical components / ID: 7Y5
NameName: Selatogrel
Synonyms: [(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid; [(2R)-3-(4- ...Synonyms: [(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid; [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid; 4-((R)-2-((6-((S)-3-Methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-phosphonopropionyl)piperazine-1-carboxylic acid butyl ester
Commentinhibitor*YM

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Chemical information

Composition
Formula: C28H39N6O8P / Number of atoms: 82 / Formula weight: 618.618 / Formal charge: 0
Others

7pp1

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7Y5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PP1
History
Create componentSep 14, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 2, 2022
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCCOC(=O)N1CCN(CC1)C(=O)[CH](C[P](O)(O)=O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CC[CH](C4)OC
OpenEye OEToolkits 2.0.7CCCCOC(=O)N1CCN(CC1)C(=O)C(CP(=O)(O)O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CCC(C4)OC

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SMILES CANONICAL

CACTVS 3.385CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](C[P](O)(O)=O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CC[C@@H](C4)OC
OpenEye OEToolkits 2.0.7CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CC[C@@H](C4)OC

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InChI

InChI 1.06InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1

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InChIKey

InChI 1.06FYXHWMQPCJOJCH-GMAHTHKFSA-N

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PDB entries

Showing all 1 items

PDB-7pp1:
Crystal structure of the P2Y12 receptor in complex with the inverse agonist selatogrel.

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